N1,N5,N10-Tris-trans-p-coumaroylspermine
PubChem CID: 10908386
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| Compound Synonyms | N1,N5,N10-Tris-trans-p-coumaroylspermine, CHEBI:176269, (2E)-N-{3-[(2E)-N-{4-[(2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enamide, (E)-N-[3-[4-[3-aminopropyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(4-hydroxyphenyl)prop-2-enamide |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 47.0 |
| Description | Constituent of Matricaria chamomilla (German chamomile). N1,N5,N10-Tris-trans-p-coumaroylspermine is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[3-[4-[3-aminopropyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(4-hydroxyphenyl)prop-2-enamide |
| Prediction Hob | 0.0 |
| Class | Cinnamic acids and derivatives |
| Xlogp | 4.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C37H44N4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCAPOTKWNMCAIB-YUXOBOFSSA-N |
| Fcsp3 | 0.2702702702702703 |
| Logs | -3.054 |
| Rotatable Bond Count | 18.0 |
| State | Solid |
| Logd | 3.27 |
| Synonyms | N1,N5,N10-Tris-trans-p-coumaroylspermine, (2E)-N-{3-[(2E)-N-{4-[(2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidate |
| Compound Name | N1,N5,N10-Tris-trans-p-coumaroylspermine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.326 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 640.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -5.655346455319151 |
| Inchi | InChI=1S/C37H44N4O6/c38-23-3-27-40(36(46)21-12-30-7-16-33(43)17-8-30)25-1-2-26-41(37(47)22-13-31-9-18-34(44)19-10-31)28-4-24-39-35(45)20-11-29-5-14-32(42)15-6-29/h5-22,42-44H,1-4,23-28,38H2,(H,39,45)/b20-11+,21-12+,22-13+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)NCCCN(CCCCN(CCCN)C(=O)/C=C/C2=CC=C(C=C2)O)C(=O)/C=C/C3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
| Taxonomy Direct Parent | Coumaric acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Castanopsis Eyrei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Decorticans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euryops Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Holarrhena Febrifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hypericum Carinatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Impatiens Siculifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Laetia Corymbulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Litsea Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Polygonum Mite (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rabdosia Loxothyrsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Solanum Aculeatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Trichomanes Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all